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N-[4-(Benzyloxy)-3-methoxybenzyl]-1-butanamine
CCCCNCc1ccc(c(c1)OC)OCc2ccccc2
InChI=1S/C19H25NO2/c1-3-4-12-20-14-17-10-11-18(19(13-17)21-2)22-15-16-8-6-5-7-9-16/h5-11,13,20H,3-4,12,14-15H2,1-2H3
GHPXCAUHTSEKPF-UHFFFAOYSA-N
CSID:3909316, http://www.chemspider.com/Chemical-Structure.3909316.html (accessed 00:35, Apr 24, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.67 (Adapted Stein & Brown method) Melting Pt (deg C): 140.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.49E-007 (Modified Grain method) Subcooled liquid VP: 9.47E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 23.77 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.21 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.88E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.076E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -7.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.800 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2592 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7660 (weeks ) Biowin4 (Primary Survey Model) : 3.8872 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3485 Biowin6 (MITI Non-Linear Model): 0.1521 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4106 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00126 Pa (9.47E-006 mm Hg) Log Koa (Koawin est ): 11.800 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00238 Octanol/air (Koa) model: 0.155 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.079 Mackay model : 0.16 Octanol/air (Koa) model: 0.925 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.6925 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.899 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.036E+004 Log Koc: 4.847 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.658 (BCF = 455.2) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 8.88E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.141E+006 hours (4.754E+004 days) Half-Life from Model Lake : 1.245E+007 hours (5.186E+005 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0149 1.8 1000 Water 15.8 360 1000 Soil 79.8 720 1000 Sediment 4.42 3.24e+003 0 Persistence Time: 770 hr
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